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Compound Detail

CHEMBL2111540

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COc1ccc([S@@+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111540
Phase Preclinical
Structure Type MOL
InChI Key BFELQLHLUNQIHL-KHTLXAHUSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
4.38
ALogP
5
HBA
0
HBD
62.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O2S
MW 437.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

Ki 15 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.57 8.1783 2.7 6
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.83 7.83 14.8 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.53 7.53 29.4 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.08 6.8633 83.0 6
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.51 6.51 308.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 2.7 nM 8.57 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2 11055332
Muscarinic acetylcholine receptor M2 Ki = 2.78 nM 8.56 Binding affinity against Muscarinic acetylcholine receptor M2 11012031
Muscarinic acetylcholine receptor M2 Ki = 3.8 nM 8.42 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2 11055332
Muscarinic acetylcholine receptor M2 Ki = 9.0 nM 8.05 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2 11055332
Muscarinic acetylcholine receptor M4 Ki = 14.8 nM 7.83 Binding affinity against Muscarinic acetylcholine receptor M4 11012031
Muscarinic acetylcholine receptor M2 Ki = 17.0 nM 7.77 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2 11055332
Muscarinic acetylcholine receptor M2 Ki = 20.0 nM 7.7 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2 11055332
Muscarinic acetylcholine receptor M3 Ki = 29.4 nM 7.53 Binding affinity against Muscarinic acetylcholine receptor M3 11012031
Muscarinic acetylcholine receptor M1 Ki = 83.0 nM 7.08 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1 11055332
Muscarinic acetylcholine receptor M1 Ki = 112.0 nM 6.95 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1 11055332
Muscarinic acetylcholine receptor M1 Ki = 111.9 nM 6.95 Binding affinity against Muscarinic acetylcholine receptor M1 11012031
Muscarinic acetylcholine receptor M1 Ki = 140.0 nM 6.85 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1 11055332
Muscarinic acetylcholine receptor M1 Ki = 180.0 nM 6.75 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1 11055332
Muscarinic acetylcholine receptor M1 Ki = 253.0 nM 6.6 Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1 11055332
Muscarinic acetylcholine receptor M5 Ki = 308.6 nM 6.51 The compound was tested for the binding affinity against Muscarinic acetylcholin... 11012031

Literature References

PubMed DOI Target Context # Activities
11055332 10.1016/s0960-894x(00)00438-8 Muscarinic acetylcholine receptor M1 5
11055332 10.1016/s0960-894x(00)00438-8 Muscarinic acetylcholine receptor M2 5
11055332 10.1016/s0960-894x(00)00438-8 Muscarinic acetylcholine receptors; M1 & M2 5
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M1 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M2 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M3 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M4 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine